(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

C19H18N2O2 — CID 126166329

IUPAC(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-11-5-6-15(19(22)23)16-13-3-2-4-14(13)18(21-17(11)16)12-7-9-20-10-8-12/h2-3,5-10,13-14,18,21H,4H2,1H3,(H,22,23)/t13-,14-,18-/m1/s1
InChIKeySEZXZEIICNDHAK-HBUWYVDXSA-N
MW306.37 g/mol
LogP3.91
Rot. Bonds2

About (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid

(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (PubChem CID 126166329) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
PubChem CID126166329
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21
InChIInChI=1S/C19H18N2O2/c1-11-5-6-15(19(22)23)16-13-3-2-4-14(13)18(21-17(11)16)12-7-9-20-10-8-12/h2-3,5-10,13-14,18,21H,4H2,1H3,(H,22,23)/t13-,14-,18-/m1/s1
InChIKeySEZXZEIICNDHAK-HBUWYVDXSA-N
XLogP3.91
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,9bR)-6-methyl-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126173027
(3aR,4R,9bR)-4-(4-methoxycarbonylphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126164752
(3aS,4S,9bS)-4-(3,4-dichlorophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 92664459
(3aR,4R,9bR)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427407
methyl (3aR,4R,9bS)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 11896697
(3aR,4R,9bS)-6-chloro-4-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427411
methyl (3aR,4S,9bR)-4-(4-bromophenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylate
CID 7316616
(3aR,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 39427467
(3aS,4R,9bR)-6-chloro-4-(4-propan-2-ylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 66485470
6-chloro-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 46741769
(3aS,4R,9bS)-4-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-6-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid
CID 126156552
4-[(3aR,4S,9bS)-6-methyl-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 11879979

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The IUPAC name of (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid (CID 126166329) is (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid.
What is the SMILES notation for (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The canonical SMILES for (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is Cc1ccc(C(=O)O)c2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21.
What is the InChIKey of (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
The InChIKey is SEZXZEIICNDHAK-HBUWYVDXSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-5-6-15(19(22)23)16-13-3-2-4-14(13)18(21-17(11)16)12-7-9-20-10-8-12/h2-3,5-10,13-14,18,21H,4H2,1H3,(H,22,23)/t13-,14-,18-/m1/s1.
What are the key properties of (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid?
(3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid has a molecular weight of 306.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bR)-6-methyl-4-pyridin-4-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-9-carboxylic acid is sourced from PubChem (CID 126166329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).